Distributed Multiscale Simulations of Clay-Polymer Nanocomposites

2012 ◽  
Vol 1470 ◽  
Author(s):  
James Suter ◽  
Derek Groen ◽  
Lara Kabalan ◽  
Peter V. Coveney
Keyword(s):  
Polymer Nanocomposites ◽  
System Size ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Mechanical Resistance ◽  
Clay Platelet ◽  
Length Scales ◽  
Molecular Arrangement ◽  
Wide Range ◽  
Clay Platelets

ABSTRACTThe mechanical enhancement of polymers when clay nanoparticles are dispersed within it depends on factors over various length scales; for example, the orientation of the clay platelets in the polymer matrix will affect the mechanical resistance of the composite, while at the shortest scale the molecular arrangement and the adhesion energy of the polymer molecules in the galleries and the vicinity of the clay-polymer interface will also affect the overall mechanical properties.In this paper, we address the challenge of creating a hierarchal multiscale modelling scheme to traverse a sufficiently wide range of time and length scales to simulate clay-polymer nanocomposites effectively. This scheme varies from the electronic structure (to capture the polymer – clay interactions, especially those of the reactive clay edges) through classical atomistic molecular dynamics to coarse-grained models (to capture the long length scale structure).Such a scenario is well suited to distributed computing with each level of the scheme allocated to a suitable computational resource. We describe how the e-infrastructure and tools developed by the MAPPER (Multiscale Applications on European e-Infrastructures) project facilitates our multiscale scheme. Using this new technology, we have simulated clay-polymer systems containing up to several million atoms/particles. This system size is firmly within the mesoscopic regime, containing several clay platelets with the edges of the platelets explicitly resolved. We show preliminary results of a “bottom-up” multiscale simulation of a clay platelet dispersion in poly(ethylene) glycol.

Concurrent Coupling of Electronic-Density-Functional, Molecular Dynamics, and Coarse-Grained Particles Schemes for Multiscale Simulation of Nanostructured Materials

2005 ◽  
Vol 502 ◽  
pp. 33-38 ◽  
Author(s):  
Shuji Ogata ◽  
Takahiro Igarashi
Keyword(s):  
Molecular Dynamics ◽  
Nanostructured Materials ◽  
Density Functional ◽  
Dft Method ◽  
Md Simulations ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Dynamic Simulations ◽  
Electronic Density ◽  
Wide Range

Feature sizes of useful electronic devices are becoming smaller and reaching nanometer ranges. There is increasing demand to perform dynamic simulations of such nano-devices with realistic sizes. To date, various kinds of simulation methods have been used for materials and devices including the density-functional theory (DFT) and the molecular dynamics (MD) for atomistic mechanics and the finite element method for continuum mechanics. We review recent progresses in our multiscale, hybrid simulation schemes that combine those methods. The coarse-grained particles (CG) method originally proposed by Rudd and Broughton [Phys. Rev. B58 (1998), p. R5893] has features suitable to such hybridization. We improve the CG method so that it is applicable to realistic nanostructured materials with large deformations. A novel hybridization scheme that couples the DFT method with the MD method is presented, which is applicable to virtually any selection of the DFT region in a wide range of materials. Hybrid DFT-MD simulations of the H2O reaction with nanostructured Si and alumina systems under stresses are performed, to demonstrate significant effects of stress on the chemical reaction.

Patterns in diversity and composition of the microbenthos of subarctic intertidal beaches with different morphodynamics

2020 ◽  
Vol 648 ◽  
pp. 19-38
Author(s):  
AI Azovsky ◽  
YA Mazei ◽  
MA Saburova ◽  
PV Sapozhnikov
Keyword(s):  
Species Abundance ◽  
Abundance Ratio ◽  
Wave Action ◽  
Coarse Grained ◽  
Sediment Properties ◽  
Β Diversity ◽  
Α Diversity ◽  
Wide Range ◽  
Similar Mode ◽  
Abundance And Diversity

Diversity and composition of benthic diatom algae and ciliates were studied at several beaches along the White and Barents seas: from highly exposed, reflective beaches with coarse-grained sands to sheltered, dissipative silty-sandy flats. For diatoms, the epipelic to epipsammic species abundance ratio was significantly correlated with the beach index and mean particle size, while neither α-diversity measures nor mean cell length were related to beach properties. In contrast, most of the characteristics of ciliate assemblages (diversity, total abundance and biomass, mean individual weight and percentage of karyorelictids) demonstrated a strong correlation to beach properties, remaining low at exposed beaches but increasing sharply in more sheltered conditions. β-diversity did not correlate with beach properties for either diatoms or ciliates. We suggest that wave action and sediment properties are the main drivers controlling the diversity and composition of the intertidal microbenthos. Diatoms and ciliates, however, demonstrated divergent response to these factors. Epipelic and epipsammic diatoms exhibited 2 different strategies to adapt to their environments and therefore were complementarily distributed along the environmental gradient and compensated for each other in diversity. Most ciliates demonstrated a similar mode of habitat selection but differed in their degree of tolerance. Euryporal (including mesoporal) species were relatively tolerant to wave action and therefore occurred under a wide range of beach conditions, though their abundance and diversity were highest in fine, relatively stable sediments on sheltered beaches, whereas the specific interstitial (i.e. genuine microporal) species were mostly restricted to only these habitats.

scholarly journals Predictive modelling of soils’ hydraulic conductivity using artificial neural network and multiple linear regression

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Charles Gbenga Williams ◽  
Oluwapelumi O. Ojuri
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Hydraulic Conductivity ◽  
Linear Regression ◽  
Multiple Linear Regression ◽  
Coarse Grained ◽  
Soil Types ◽  
Wide Range ◽  
Artificial Neural ◽  
Input Variables

AbstractAs a result of heterogeneity nature of soils and variation in its hydraulic conductivity over several orders of magnitude for various soil types from fine-grained to coarse-grained soils, predictive methods to estimate hydraulic conductivity of soils from properties considered more easily obtainable have now been given an appropriate consideration. This study evaluates the performance of artificial neural network (ANN) being one of the popular computational intelligence techniques in predicting hydraulic conductivity of wide range of soil types and compared with the traditional multiple linear regression (MLR). ANN and MLR models were developed using six input variables. Results revealed that only three input variables were statistically significant in MLR model development. Performance evaluations of the developed models using determination coefficient and mean square error show that the prediction capability of ANN is far better than MLR. In addition, comparative study with available existing models shows that the developed ANN and MLR in this study performed relatively better.

scholarly journals Quantum information probes of charge fractionalization in large-N gauge theories

2021 ◽  
Vol 2021 (5) ◽  
Author(s):  
Brandon S. DiNunno ◽  
Niko Jokela ◽  
Juan F. Pedraza ◽  
Arttu Pönni
Keyword(s):  
Degrees Of Freedom ◽  
Gauge Theories ◽  
Entanglement Entropy ◽  
Coarse Grained ◽  
Strongly Coupled ◽  
Information Theoretic ◽  
Large N ◽  
Wide Range ◽  
Charge Fractionalization ◽  
Electric Flux

Abstract We study in detail various information theoretic quantities with the intent of distinguishing between different charged sectors in fractionalized states of large-N gauge theories. For concreteness, we focus on a simple holographic (2 + 1)-dimensional strongly coupled electron fluid whose charged states organize themselves into fractionalized and coherent patterns at sufficiently low temperatures. However, we expect that our results are quite generic and applicable to a wide range of systems, including non-holographic. The probes we consider include the entanglement entropy, mutual information, entanglement of purification and the butterfly velocity. The latter turns out to be particularly useful, given the universal connection between momentum and charge diffusion in the vicinity of a black hole horizon. The RT surfaces used to compute the above quantities, though, are largely insensitive to the electric flux in the bulk. To address this deficiency, we propose a generalized entanglement functional that is motivated through the Iyer-Wald formalism, applied to a gravity theory coupled to a U(1) gauge field. We argue that this functional gives rise to a coarse grained measure of entanglement in the boundary theory which is obtained by tracing over (part) of the fractionalized and cohesive charge degrees of freedom. Based on the above, we construct a candidate for an entropic c-function that accounts for the existence of bulk charges. We explore some of its general properties and their significance, and discuss how it can be used to efficiently account for charged degrees of freedom across different energy scales.

scholarly journals Production of Microfibrillated Cellulose from Fast-Growing Poplar and Olive Tree Pruning by Physical Pretreatment

2021 ◽  
Vol 11 (14) ◽  
pp. 6445
Author(s):  
David Ibarra ◽  
Raquel Martín-Sampedro ◽  
Bernd Wicklein ◽  
Úrsula Fillat ◽  
María E. Eugenio
Keyword(s):  
Negative Impact ◽  
Raw Materials ◽  
Olive Tree ◽  
Barrier Properties ◽  
Microfibrillated Cellulose ◽  
Mechanical Resistance ◽  
Fast Growing ◽  
Wide Range ◽  
Pfi Refining ◽  
Tree Pruning

Motivated by the negative impact of fossil fuel consumption on the environment, the need arises to produce materials and energy from renewable sources. Cellulose, the main biopolymer on Earth, plays a key role in this context, serving as a platform for the development of biofuels, chemicals and novel materials. Among the latter, micro- and nanocellulose have been receiving increasing attention in the last few years. Their many attractive properties, i.e., thermal stability, high mechanical resistance, barrier properties, lightweight, optical transparency and ease of chemical modification, allow their use in a wide range of applications, such as paper or polymer reinforcement, packaging, construction, membranes, bioplastics, bioengineering, optics and electronics. In view of the increasing demand for traditional wood pulp (e.g., obtained from eucalypt, birch, pine, spruce) for micro/nanocellulose production, dedicated crops and agricultural residues can be interesting as raw materials for this purpose. This work aims at achieving microfibrillated cellulose production from fast-growing poplar and olive tree pruning using physical pretreatment (PFI refining) before the microfibrillation stage. Both raw materials yielded microfibrillated cellulose with similar properties to that obtained from a commercial industrial eucalypt pulp, producing films with high mechanical properties and low wettability. According to these properties, different applications for cellulose microfibers suspensions and films are discussed.

scholarly journals Subject-specific multiscale modeling of aortic valve biomechanics

2021 ◽  
Author(s):  
G. Rossini ◽  
A. Caimi ◽  
A. Redaelli ◽  
E. Votta
Keyword(s):  
Aortic Valve ◽  
Boundary Conditions ◽  
Narrow Range ◽  
Radial Strain ◽  
Length Scale ◽  
Length Scales ◽  
Anatomical Features ◽  
Wide Range ◽  
Subject Specific ◽  
Cell Strains

AbstractA Finite Element workflow for the multiscale analysis of the aortic valve biomechanics was developed and applied to three physiological anatomies with the aim of describing the aortic valve interstitial cells biomechanical milieu in physiological conditions, capturing the effect of subject-specific and leaflet-specific anatomical features from the organ down to the cell scale. A mixed approach was used to transfer organ-scale information down to the cell-scale. Displacement data from the organ model were used to impose kinematic boundary conditions to the tissue model, while stress data from the latter were used to impose loading boundary conditions to the cell level. Peak of radial leaflet strains was correlated with leaflet extent variability at the organ scale, while circumferential leaflet strains varied over a narrow range of values regardless of leaflet extent. The dependency of leaflet biomechanics on the leaflet-specific anatomy observed at the organ length-scale is reflected, and to some extent emphasized, into the results obtained at the lower length-scales. At the tissue length-scale, the peak diastolic circumferential and radial stresses computed in the fibrosa correlated with the leaflet surface area. At the cell length-scale, the difference between the strains in two main directions, and between the respective relationships with the specific leaflet anatomy, was even more evident; cell strains in the radial direction varied over a relatively wide range ($$0.36-0.87$$ 0.36 - 0.87 ) with a strong correlation with the organ length-scale radial strain ($$R^{2}= 0.95$$ R 2 = 0.95 ); conversely, circumferential cell strains spanned a very narrow range ($$0.75-0.88$$ 0.75 - 0.88 ) showing no correlation with the circumferential strain at the organ level ($$R^{2}= 0.02$$ R 2 = 0.02 ). Within the proposed simulation framework, being able to account for the actual anatomical features of the aortic valve leaflets allowed to gain insight into their effect on the structural mechanics of the leaflets at all length-scales, down to the cell scale.

A Compliant Transmission Mechanism With Intermittent Contacts for Cycle-Doubling

2006 ◽  
Vol 129 (1) ◽  
pp. 114-121 ◽  
Author(s):  
Nilesh D. Mankame ◽  
G. K. Ananthasuresh
Keyword(s):  
Finite Element ◽  
Conceptual Design ◽  
Finite Element Simulations ◽  
Nonlinear Finite Element ◽  
Transmission Mechanism ◽  
Input Frequency ◽  
Length Scales ◽  
Wide Range ◽  
Macro Scale ◽  
Functional Prototype

A novel compliant transmission mechanism that doubles the frequency of a cyclic input is presented in this paper. The compliant cycle-doubler is a contact-aided compliant mechanism that uses intermittent contact between itself and a rigid surface. The conceptual design for the cycle-doubler was obtained using topology optimization in our earlier work. In this paper, a detailed design procedure is presented for developing the topology solution into a functional prototype. The conceptual design obtained from the topology solution did not account for the effects of large displacements, friction, and manufacturing-induced features such as fillet radii. Detailed nonlinear finite element analyses and experimental results from quasi-static tests on a macro-scale prototype are used in this paper to understand the influence of the above factors and to guide the design of the functional prototype. Although the conceptual design is based on the assumption of quasi-static operation, the modified design is shown to work well in a dynamic setting for low operating frequencies via finite element simulations. The cycle-doubler design is a monolithic elastic body that can be manufactured from a variety of materials and over a range of length scales. This makes the design scalable and thus adaptable to a wide range of operating frequencies. Explicit dynamic nonlinear finite element simulations are used to verify the functionality of the design at two different length scales: macro (device footprint of a square of 170mm side) at an input frequency of 7.8Hz; and meso (device footprint of a square of 3.78mm side) at an input frequency of 1kHz.

scholarly journals Gelation Impairs Phase Separation and Small Molecule Migration in Polymer Mixtures

Polymers ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 1576
Author(s):  
Biswaroop Mukherjee ◽  
Buddhapriya Chakrabarti
Keyword(s):  
Phase Separation ◽  
Rational Design ◽  
Surface Segregation ◽  
Multiscale Methods ◽  
Coarse Grained ◽  
Polymer Gel ◽  
Polymer Mixtures ◽  
Separation Processes ◽  
Surface Migration ◽  
Wide Range

Surface segregation of the low molecular weight component of a polymeric mixture is a ubiquitous phenomenon that leads to degradation of industrial formulations. We report a simultaneous phase separation and surface migration phenomena in oligomer–polymer ( O P ) and oligomer–gel ( O G ) systems following a temperature quench that induces demixing of components. We compute equilibrium and time varying migrant (oligomer) density profiles and wetting layer thickness in these systems using coarse grained molecular dynamics (CGMD) and mesoscale hydrodynamics (MH) simulations. Such multiscale methods quantitatively describe the phenomena over a wide range of length and time scales. We show that surface migration in gel–oligomer systems is significantly reduced on account of network elasticity. Furthermore, the phase separation processes are significantly slowed in gels leading to the modification of the well known Lifshitz–Slyozov–Wagner (LSW) law ℓ ( τ ) ∼ τ 1 / 3 . Our work allows for rational design of polymer/gel–oligomer mixtures with predictable surface segregation characteristics that can be compared against experiments.

scholarly journals Revealing Hidden Debottlenecking Potential in Flare Systems on Offshore Facilities Using Dynamic Simulations -- a Preliminary Investigation

2020 ◽  
Author(s):  
Ana Xiao Outomuro Somozas ◽  
Rudi P. Nielsen ◽  
Marco Maschietti ◽  
Anders Andreasen
Keyword(s):  
Steady State ◽  
Peak Flow ◽  
Preliminary Investigation ◽  
System Size ◽  
Dynamic Simulations ◽  
Wide Range ◽  
Total Plant ◽  
Steady State Simulation ◽  
State Case

Three flare systems are modeled and total plant depressurization is investigated using dynamic simulations in order to access the debottlenecking potential. Usually steady-state simulation of the flare network is used for sizing and rating of the flare system. By using dynamic simulations effects from line packing in the flare system can be studied. The results show that peak flow during a dynamic simulations is significantly lower than the peak flow used in a steady-state case. <br>The three systems investigated span a wide range in flare system size, both in terms of number of process segments disposing into the flare network, in terms of peak design rate and the flare network pipe dimensions and total hold-up volume. Generally, it is observed that the larger the flare system, the larger debottlenecking potential.

scholarly journals The cardiac nanoenvironment: form and function at the nanoscale

2021 ◽  
Author(s):  
Jashan P. Singh ◽  
Jennifer L. Young
Keyword(s):  
Large Scale ◽  
New Materials ◽  
Length Scales ◽  
Form And Function ◽  
Molecular Features ◽  
Wide Range ◽  
Physiological Homeostasis ◽  
Organ Level ◽  
And Function

AbstractMechanical forces in the cardiovascular system occur over a wide range of length scales. At the whole organ level, large scale forces drive the beating heart as a synergistic unit. On the microscale, individual cells and their surrounding extracellular matrix (ECM) exhibit dynamic reciprocity, with mechanical feedback moving bidirectionally. Finally, in the nanometer regime, molecular features of cells and the ECM show remarkable sensitivity to mechanical cues. While small, these nanoscale properties are in many cases directly responsible for the mechanosensitive signaling processes that elicit cellular outcomes. Given the inherent challenges in observing, quantifying, and reconstituting this nanoscale environment, it is not surprising that this landscape has been understudied compared to larger length scales. Here, we aim to shine light upon the cardiac nanoenvironment, which plays a crucial role in maintaining physiological homeostasis while also underlying pathological processes. Thus, we will highlight strategies aimed at (1) elucidating the nanoscale components of the cardiac matrix, and (2) designing new materials and biosystems capable of mimicking these features in vitro.

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